O deficiency in the rutile TiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties

G. U. Von Oertzen; A. R. Gerson

doi:10.1002/qua.21007

O deficiency in the rutile TiO2 (110) surface: Ab initio quantum chemical investigation of the electronic properties

International Journal of Quantum Chemistry ◽

10.1002/qua.21007 ◽

2006 ◽

Vol 106 (9) ◽

pp. 2054-2064 ◽

Cited By ~ 21

Author(s):

G. U. Von Oertzen ◽

A. R. Gerson

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Quantum Chemical ◽

Chemical Investigation ◽

Rutile Tio2 ◽

Quantum Chemical Investigation

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Quantum‐chemical investigation of the phosphine ligand effects on the structure and electronic properties of a rhenabenzyne complex

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000288 ◽

2020 ◽

Author(s):

Parisa Parsa ◽

Reza Ghiasi ◽

Azam Marjani

Keyword(s):

Electronic Properties ◽

Quantum Chemical ◽

Phosphine Ligand ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Ligand Effects

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Cation and Anion Stabilities of Low-Coordinated π-Bonded Phosphorus Systems. An Ab Initio Quantum Chemical Investigation

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509608545100 ◽

1996 ◽

Vol 109 (1-4) ◽

pp. 101-104

Author(s):

W. W. Schoeller ◽

U. Tubbesing ◽

C. Begeman ◽

J. Strutwolf

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation

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An Ab Initio Quantum Chemical Investigation of43Ca NMR Interaction Parameters for the Ca2+Sites in Organic Complexes and in Metalloproteins

The Journal of Physical Chemistry A ◽

10.1021/jp801015y ◽

2008 ◽

Vol 112 (40) ◽

pp. 9807-9813 ◽

Cited By ~ 21

Author(s):

Alan Wong ◽

Danielle Laurencin ◽

Gang Wu ◽

Ray Dupree ◽

Mark E. Smith

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Interaction Parameters ◽

Quantum Chemical Investigation ◽

Organic Complexes

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An ab initio quantum chemical investigation of the error-coding model of nucleotide alphabet composition

Molecular Physics ◽

10.1080/0026897031000135861 ◽

2003 ◽

Vol 101 (17) ◽

pp. 2755-2762 ◽

Cited By ~ 6

Author(s):

DÓNALL A. Mac DÓNAILL ◽

DENISE BROCKLEBANK

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Error Coding

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Ab Initio Quantum Chemical Investigation of the First Steps of the Photocycle of Phototropin: A Model Study¶

Photochemistry and Photobiology ◽

10.1562/0031-8655(2003)077<0101:aiqcio>2.0.co;2 ◽

2003 ◽

Vol 77 (1) ◽

pp. 101 ◽

Cited By ~ 49

Author(s):

Christian Neiß ◽

Peter Saalfrank

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Model Study

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Cation and Anion Stabilities of Low-Coordinated II-Bonded Phosphorus Systems. An ab initio Quantum Chemical Investigation

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509608046208 ◽

1996 ◽

Vol 109 (1) ◽

pp. 101-104

Author(s):

W. W. Schoeller ◽

U. Tubbesing ◽

C. Begeman ◽

J. Strutwolf

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation

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An ab initio “3.1” quantum chemical investigation and LMO interpretation of the integrated intensities of infrared absorption bands in NH3, PH3, NF3 AND PF3

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(87)87024-0 ◽

1987 ◽

Vol 149 (3-4) ◽

pp. 243-257 ◽

Cited By ~ 5

Author(s):

D. Berckmans ◽

H.P. Figeys ◽

P. Geerlings

Keyword(s):

Ab Initio ◽

Infrared Absorption ◽

Quantum Chemical ◽

Chemical Investigation ◽

Absorption Bands ◽

Quantum Chemical Investigation ◽

Integrated Intensities ◽

Infrared Absorption Bands

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[HRh(CO)4]-Catalyzed Hydrogenation of Co: A Systematic Ab Initio Quantum-Chemical Investigation of the Reaction Mechanism

Chemistry - A European Journal ◽

10.1002/(sici)1521-3765(19980310)4:3<522::aid-chem522>3.0.co;2-3 ◽

1998 ◽

Vol 4 (3) ◽

pp. 522-540 ◽

Cited By ~ 19

Author(s):

Ulrich Pidun ◽

Gernot Frenking

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation ◽

Hydrogenation Of Co

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An ab initio quantum chemical investigation on the effect of the magnitude of the T-O-T angle on the Broensted acid characteristics of zeolites

The Journal of Physical Chemistry ◽

10.1021/j100321a059 ◽

1988 ◽

Vol 92 (10) ◽

pp. 3005-3007 ◽

Cited By ~ 37

Author(s):

Padraig J. O'Malley ◽

J. Dwyer

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Quantum Chemical Investigation

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Metal−Ligand Bonding and Bonding Energetics in Zerovalent Lanthanide, Group 3, Group 4, and Group 6 Bis(arene) Sandwich Complexes. A Combined Solution Thermochemical and ab Initio Quantum Chemical Investigation

Journal of the American Chemical Society ◽

10.1021/ja9529697 ◽

1996 ◽

Vol 118 (3) ◽

pp. 627-635 ◽

Cited By ~ 51

Author(s):

Wayne A. King ◽

Santo Di Bella ◽

Giuseppe Lanza ◽

Karl Khan ◽

David J. Duncalf ◽

...

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Chemical Investigation ◽

Sandwich Complexes ◽

Quantum Chemical Investigation ◽

Group 4 ◽

Group 6 ◽

Combined Solution ◽

Group 3 ◽

Metal Ligand

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